disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate

C24H32Na2O7S2 — CID 101303532

IUPACdisodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])ccc1Oc1ccccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H34O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-20-19-21(32(25,26)27)17-18-22(20)31-23-15-12-13-16-24(23)33(28,29)30;;/h12-13,15-19H,2-11,14H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyNETMXXOOYZADLT-UHFFFAOYSA-L
MW542.63 g/mol
LogP-0.24
Rot. Bonds15

About disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate

disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate (PubChem CID 101303532) has the molecular formula C24H32Na2O7S2 and a molecular weight of 542.63 g/mol. Its IUPAC name is disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate.

Molecular Properties

Compound Namedisodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate
PubChem CID101303532
Molecular FormulaC24H32Na2O7S2
Molecular Weight542.63 g/mol
Exact Mass542.14
IUPAC Namedisodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])ccc1Oc1ccccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H34O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-20-19-21(32(25,26)27)17-18-22(20)31-23-15-12-13-16-24(23)33(28,29)30;;/h12-13,15-19H,2-11,14H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyNETMXXOOYZADLT-UHFFFAOYSA-L
XLogP-0.24
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
CID 101297035
3-heptyl-4-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291788
sodium 2-(4-dodecylphenoxy)benzenesulfonate
CID 23710651
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
disodium;2-dodecylbenzenesulfonate;hypochlorite
CID 173122199
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146

Frequently Asked Questions

What is the IUPAC name of disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate?
The IUPAC name of disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate (CID 101303532) is disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate.
What is the SMILES notation for disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate?
The canonical SMILES for disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate is CCCCCCCCCCCCc1cc(S(=O)(=O)[O-])ccc1Oc1ccccc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate?
The InChIKey is NETMXXOOYZADLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H34O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-20-19-21(32(25,26)27)17-18-22(20)31-23-15-12-13-16-24(23)33(28,29)30;;/h12-13,15-19H,2-11,14H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2.
What are the key properties of disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate?
disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate has a molecular weight of 542.63 g/mol, XLogP of -0.24, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-dodecyl-4-(2-sulfonatophenoxy)benzenesulfonate is sourced from PubChem (CID 101303532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).